Information card for entry 4029534

Structure parameters

• Formula: C28 H18 O4 S
• Calculated formula: C28 H18 O4 S
• SMILES: s1c2ccc3ccc4c(c(c5ccc6ccc1c1c2c3c4c5c61)C(=O)OCC)C(=O)OCC
• Title of publication: Heteroatom-annulated perylenes: practical synthesis, photophysical properties, and solid-state packing arrangement.
• Authors of publication: Jiang, Wei; Qian, Hualei; Li, Yan; Wang, Zhaohui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 18
• Pages of publication: 7369 - 7372
• a: 9.3222 ± 0.0012 Å
• b: 14.3723 ± 0.0015 Å
• c: 16.7277 ± 0.0018 Å
• α: 106.279 ± 0.006°
• β: 106.131 ± 0.007°
• γ: 90.882 ± 0.005°
• Cell volume: 2056 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4023682
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No